3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide

C24H34N4O — CID 111725553

IUPAC3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C24H34N4O/c1-3-25-24(26-15-7-8-16-28-20(2)10-9-13-23(28)29)27-17-14-22(19-27)18-21-11-5-4-6-12-21/h4-6,9-13,22H,3,7-8,14-19H2,1-2H3,(H,25,26)
InChIKeyYVUBZIYHJVQFOE-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.47
Rot. Bonds8

About 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide

3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111725553) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
PubChem CID111725553
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C24H34N4O/c1-3-25-24(26-15-7-8-16-28-20(2)10-9-13-23(28)29)27-17-14-22(19-27)18-21-11-5-4-6-12-21/h4-6,9-13,22H,3,7-8,14-19H2,1-2H3,(H,25,26)
InChIKeyYVUBZIYHJVQFOE-UHFFFAOYSA-N
XLogP3.47
TPSA49.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide
CID 111960895
4-ethoxy-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111960894
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232
3-benzyl-N-ethyl-N'-(2-hydroxyethyl)pyrrolidine-1-carboximidamide
CID 111991001
N,2-diethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]thiomorpholine-4-carboximidamide
CID 109487166
1-[3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propyl]piperidine-3-carboxamide
CID 111724947
N'-[3-(benzenesulfonyl)propyl]-3-benzyl-N-ethylpyrrolidine-1-carboximidamide
CID 111725107
N-[2-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111724549
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide
CID 111725515
3-benzyl-N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725398
3-[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 111725514
3-benzyl-N-ethyl-N'-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111725647

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide (CID 111725553) is 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCn1c(C)cccc1=O)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is YVUBZIYHJVQFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-3-25-24(26-15-7-8-16-28-20(2)10-9-13-23(28)29)27-17-14-22(19-27)18-21-11-5-4-6-12-21/h4-6,9-13,22H,3,7-8,14-19H2,1-2H3,(H,25,26).
What are the key properties of 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide?
3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 394.56 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-ethyl-N'-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111725553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).